N-[3-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-3-oxo-1-phenylpropyl]pyridine-3-carboxamide

C27H28N6O2 — CID 10457336

IUPACN-[3-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-3-oxo-1-phenylpropyl]pyridine-3-carboxamide
SMILESCc1ncccc1C(C#N)N1CCN(C(=O)CC(NC(=O)c2cccnc2)c2ccccc2)CC1
InChIInChI=1S/C27H28N6O2/c1-20-23(10-6-12-30-20)25(18-28)32-13-15-33(16-14-32)26(34)17-24(21-7-3-2-4-8-21)31-27(35)22-9-5-11-29-19-22/h2-12,19,24-25H,13-17H2,1H3,(H,31,35)
InChIKeyBVEQCHOPJBXACS-UHFFFAOYSA-N
MW468.56 g/mol
LogP3.06
Rot. Bonds7

About N-[3-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-3-oxo-1-phenylpropyl]pyridine-3-carboxamide

N-[3-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-3-oxo-1-phenylpropyl]pyridine-3-carboxamide (PubChem CID 10457336) has the molecular formula C27H28N6O2 and a molecular weight of 468.56 g/mol. Its IUPAC name is N-[3-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-3-oxo-1-phenylpropyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[3-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-3-oxo-1-phenylpropyl]pyridine-3-carboxamide
PubChem CID10457336
Molecular FormulaC27H28N6O2
Molecular Weight468.56 g/mol
Exact Mass468.23
IUPAC NameN-[3-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-3-oxo-1-phenylpropyl]pyridine-3-carboxamide
SMILESCc1ncccc1C(C#N)N1CCN(C(=O)CC(NC(=O)c2cccnc2)c2ccccc2)CC1
InChIInChI=1S/C27H28N6O2/c1-20-23(10-6-12-30-20)25(18-28)32-13-15-33(16-14-32)26(34)17-24(21-7-3-2-4-8-21)31-27(35)22-9-5-11-29-19-22/h2-12,19,24-25H,13-17H2,1H3,(H,31,35)
InChIKeyBVEQCHOPJBXACS-UHFFFAOYSA-N
XLogP3.06
TPSA102.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.56
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-3-oxo-1-phenylpropyl]pyridine-3-carboxamide?
The IUPAC name of N-[3-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-3-oxo-1-phenylpropyl]pyridine-3-carboxamide (CID 10457336) is N-[3-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-3-oxo-1-phenylpropyl]pyridine-3-carboxamide.
What is the SMILES notation for N-[3-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-3-oxo-1-phenylpropyl]pyridine-3-carboxamide?
The canonical SMILES for N-[3-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-3-oxo-1-phenylpropyl]pyridine-3-carboxamide is Cc1ncccc1C(C#N)N1CCN(C(=O)CC(NC(=O)c2cccnc2)c2ccccc2)CC1.
What is the InChIKey of N-[3-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-3-oxo-1-phenylpropyl]pyridine-3-carboxamide?
The InChIKey is BVEQCHOPJBXACS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6O2/c1-20-23(10-6-12-30-20)25(18-28)32-13-15-33(16-14-32)26(34)17-24(21-7-3-2-4-8-21)31-27(35)22-9-5-11-29-19-22/h2-12,19,24-25H,13-17H2,1H3,(H,31,35).
What are the key properties of N-[3-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-3-oxo-1-phenylpropyl]pyridine-3-carboxamide?
N-[3-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-3-oxo-1-phenylpropyl]pyridine-3-carboxamide has a molecular weight of 468.56 g/mol, XLogP of 3.06, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-3-oxo-1-phenylpropyl]pyridine-3-carboxamide is sourced from PubChem (CID 10457336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).